MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007539
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007539
RECORD_TITLE: CARYOPHYLLENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKEUCHI T, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: CARYOPHYLLENE
CH$NAME: 4,11,11-TRIMETHYL-8-METHYLENEBICYCLO(7.2.0)UNDEC-4-ENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H24
CH$EXACT_MASS: 204.18780
CH$SMILES: [H]C(C2)=C(C)CCC([H])(C(C)(C)1)C([H])(C(=C)C2)C1
CH$IUPAC: InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1
CH$LINK: CAS
87-44-5
CH$LINK: INCHIKEY
NPNUFJAVOOONJE-FLFDDASRSA-N
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-05o3-9600000000-975e9caf823997629d96
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
45 40.77 408
55 22.23 222
57 10.38 104
69 93.16 932
79 30 300
81 34.61 346
91 20.95 210
93 99.99 999
105 26.21 262
107 39.47 395
120 28.9 289
121 22.84 228
133 75.49 755
134 22.26 223
147 15.78 158
148 18.81 188
161 18.14 181
189 5.76 58
204 3.77 38
//